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T cell receptor alpha variable 27

V region of the variable domain of T cell receptor (TR) alpha chain that participates in the antigen recognition1. Alpha-beta T cell receptors are antigen specific receptors which are essential to the immune response and are present on the cell surface of T lymphocytes. Recognize peptide-major histocompatibility (MH) (pMH) complexes that are displayed by antigen presenting cells (APC), a prerequisite for efficient T cell adaptive immunity against pathogens2. Binding of alpha-beta TR to pMH complex initiates TR-CD3 clustering on the cell surface and intracellular activation of LCK that phosphorylates the ITAM motifs of CD3G, CD3D, CD3E and CD247 enabling the recruitment of ZAP70. In turn, ZAP70 phosphorylates LAT, which recruits numerous signaling molecules to form the LAT signalosome. The LAT signalosome propagates signal branching to three major signaling pathways, the calcium, the mitogen-activated protein kinase (MAPK) kinase and the nuclear factor NF-kappa-B (NF-kB) pathways, leading to the mobilization of transcription factors that are critical for gene expression and essential for T cell growth and differentiation3. The T cell repertoire is generated in the thymus, by V-(D)-J rearrangement. This repertoire is then shaped by intrathymic selection events to generate a peripheral T cell pool of self-MH restricted, non-autoaggressive T cells. Post-thymic interaction of alpha-beta TR with the pMH complexes shapes TR structural and functional avidity4.

AlphaFold DB , UniProt , Accession A0A087WT01, Species HUMAN (Homo sapiens, Human), Gene TRAV27, Length 109 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M45.4Very low61.5Low236 Ų236152.8 Ų152.8100%1.16379%0.792SS**  0102.50-170.5151.971.200107.4
2V47.4Very low62.3Low137 Ų137150.2 Ų150.283%0.8378%0.777SS**  trans-89.5108.7-174.7-168.70000107.8K4V2-K4 PolarHBondContact O-N 3.26Å
3L56.3Low62.7Low126 Ų126152.3 Ų152.366%0.6678%0.781SS**  trans-84.298.2-179-156.966.1000108.4F5L3-F5 HydrophobicContact CB-CE2 4.09Å; L3-F5 HydrophobicContact CD2-CE1 4.09Å; L3-F5 HydrophobicContact CD2-CE2 3.56Å; L3-F5 HydrophobicContact CD2-CZ 3.25Å; L3-F5 HydrophobicContact CG-CD2 4.5Å; L3-F5 HydrophobicContact CG-CE1 4.47Å; L3-F5 HydrophobicContact CG-CE2 3.85Å; L3-F5 HydrophobicContact CG-CZ 3.85Å; L3-F5 PolarHBondContact O-N 3.24Å
4K57.7Low62.7Low188 Ų188152.4 Ų152.482%0.81778%0.783SS**  trans-75.6103.2175.8-73.1-175176.3-177.60109V2 S6V2-K4 PolarHBondContact O-N 3.26Å; K4-S6 PolarHBondContact O-N 3.13Å
5F64.6Low62.8Low166 Ų166148 Ų14873%0.72878%0.778SS**  trans-83.5105.3167.1-66.4-80.9000108.7L3 V7L3-F5 HydrophobicContact CB-CE2 4.09Å; L3-F5 HydrophobicContact CD2-CE1 4.09Å; L3-F5 HydrophobicContact CD2-CE2 3.56Å; L3-F5 HydrophobicContact CD2-CZ 3.25Å; L3-F5 HydrophobicContact CG-CD2 4.5Å; L3-F5 HydrophobicContact CG-CE1 4.47Å; L3-F5 HydrophobicContact CG-CE2 3.85Å; L3-F5 HydrophobicContact CG-CZ 3.85Å; L3-F5 PolarHBondContact O-N 3.24Å; F5-V7 PolarHBondContact O-N 3.42Å; F5-V7 VanDerWaalsContact O-N 3.13Å
6S65.5Low63.2Low112 Ų112151.5 Ų151.578%0.78378%0.778SS**  trans-69.9101.9169.9-55.80000108.4K4 S8K4-S6 PolarHBondContact O-N 3.13Å; S6-S8 PolarHBondContact O-N 3.25Å
7V69.7Low62.9Low120 Ų120148.8 Ų148.873%0.72777%0.77SS**  trans-80.798.5175.5-1780000108.3F5 I9F5-V7 PolarHBondContact O-N 3.42Å; F5-V7 VanDerWaalsContact O-N 3.13Å; V7-I9 HydrophobicContact CG1-CG1 4.04Å; V7-I9 PolarHBondContact O-N 3.22Å
8S70.3Confident62.8Low114 Ų114143.6 Ų143.680%0.79775%0.749SS**  trans-77.2100.8169.9-61.50000109S6 L10S6-S8 PolarHBondContact O-N 3.25Å; S8-L10 PolarHBondContact O-N 3.13Å; S8-L10 VanDerWaalsContact O-N 3.13Å
9I68.1Low62.9Low119 Ų119142.4 Ų142.461%0.6175%0.748SS**  trans-77.796.8174.1-56.3173.6000107.6V7 W11V7-I9 HydrophobicContact CG1-CG1 4.04Å; V7-I9 PolarHBondContact O-N 3.22Å; I9-W11 HydrophobicContact CG2-CD2 4.4Å; I9-W11 HydrophobicContact CG2-CG 4.43Å; I9-W11 HydrophobicContact CG2-CZ2 4.48Å; I9-W11 PolarHBondContact O-N 3.14Å; I9-W11 VanDerWaalsContact O-N 3.14Å
10L64.8Low63.1Low149 Ų149141.9 Ų141.978%0.7874%0.742SS**  trans-74.299.4171.6-157.581.8000107.9S8 I12S8-L10 PolarHBondContact O-N 3.13Å; S8-L10 VanDerWaalsContact O-N 3.13Å; L10-I12 VanDerWaalsContact C-N 3.29Å; L10-I12 HydrophobicContact CD2-CD1 4.46Å; L10-I12 HydrophobicContact CD2-CG1 4.12Å; L10-I12 PolarHBondContact O-N 2.91Å
11W66.5Low64.3Low214 Ų214138.6 Ų138.681%0.81173%0.725SS**  trans-70.586.7173-7192.3000109.2I9 Q13I9-W11 HydrophobicContact CG2-CD2 4.4Å; I9-W11 HydrophobicContact CG2-CG 4.43Å; I9-W11 HydrophobicContact CG2-CZ2 4.48Å; I9-W11 PolarHBondContact O-N 3.14Å; I9-W11 VanDerWaalsContact O-N 3.14Å; W11-Q13 VanDerWaalsContact C-N 3.31Å; W11-Q13 PolarHBondContact O-N 2.96Å
12I70.9Confident66.6Low121 Ų121129.2 Ų129.262%0.62168%0.679SS**  trans-70.296.9167.5-57.4175.5000106L10 L14L10-I12 VanDerWaalsContact C-N 3.29Å; L10-I12 HydrophobicContact CD2-CD1 4.46Å; L10-I12 HydrophobicContact CD2-CG1 4.12Å; L10-I12 PolarHBondContact O-N 2.91Å; I12-L14 HydrophobicContact CG2-CD2 4Å; I12-L14 HydrophobicContact CG2-CG 3.93Å; I12-L14 PolarHBondContact O-N 2.86Å
13Q67.5Low68.9Low178 Ų178128.6 Ų128.683%0.83267%0.667SS**  trans-69.491.8163.5-63.7-142.5-24.900106.8W11 A15W11-Q13 VanDerWaalsContact C-N 3.31Å; W11-Q13 PolarHBondContact O-N 2.96Å; Q13-A15 PolarHBondContact O-N 2.92Å
14L62.6Low70.9Confident154 Ų154124.8 Ų124.881%0.80665%0.646SS**  trans-65.490.8163.5-70.8167.3000105.8I12 W16I12-L14 HydrophobicContact CG2-CD2 4Å; I12-L14 HydrophobicContact CG2-CG 3.93Å; I12-L14 PolarHBondContact O-N 2.86Å; L14-W16 VanDerWaalsContact C-N 3.29Å; L14-W16 PolarHBondContact O-N 2.88Å
15A64.2Low72.8Confident86 Ų86118 Ų11871%0.71162%0.622SS**  trans-59.4100.6165.600000106.4Q13 V17Q13-A15 PolarHBondContact O-N 2.92Å; A15-V17 PolarHBondContact O-N 2.88Å
16W69.6Low74.3Confident204 Ų204112.6 Ų112.677%0.77360%0.604SS**  trans-69.390173.1-177.8172.4000106.8L14 S18L14-W16 VanDerWaalsContact C-N 3.29Å; L14-W16 PolarHBondContact O-N 2.88Å; W16-S18 VanDerWaalsContact C-N 3.32Å; W16-S18 VanDerWaalsContact CH2-CA 3.46Å; W16-S18 VanDerWaalsContact CZ3-N 3.33Å; W16-S18 PolarHBondContact O-N 2.99Å
17V58.1Low75.7Confident105 Ų105114.3 Ų114.364%0.63660%0.599SS**  trans-70.888.6171.2178.50000109A15 T19A15-V17 PolarHBondContact O-N 2.88Å; V17-T19 HydrophobicContact CG1-CG2 4.34Å; V17-T19 PolarHBondContact O-N 3.06Å
18S61.9Low76.9Confident56 Ų56117.2 Ų117.239%0.39260%0.603SS.*  trans-58.193.1171.2165.60000111W16 Q20W16-S18 VanDerWaalsContact C-N 3.32Å; W16-S18 VanDerWaalsContact CH2-CA 3.46Å; W16-S18 VanDerWaalsContact CZ3-N 3.33Å; W16-S18 PolarHBondContact O-N 2.99Å; S18-Q20 PolarHBondContact O-N 2.73Å; S18-Q20 VanDerWaalsContact OG-CD 3.27Å; S18-Q20 WeakPolarHBondContact OG-CG 3.36Å
19T64.2Low78.1Confident121 Ų121116.5 Ų116.574%0.74259%0.589SS**  trans-76.759.1163.160.20000108.6V17 L21V17-T19 HydrophobicContact CG1-CG2 4.34Å; V17-T19 PolarHBondContact O-N 3.06Å; T19-L21 PolarHBondContact O-N 3.45Å; T19-L21 VanDerWaalsContact O-N 3.15Å
20Q65.9Low79.5Confident132 Ų132116.3 Ų116.362%0.61760%0.599SS**  trans-68.9112.9172.1-88.1172.314.200107.6S18 L22S18-Q20 PolarHBondContact O-N 2.73Å; S18-Q20 VanDerWaalsContact OG-CD 3.27Å; S18-Q20 WeakPolarHBondContact OG-CG 3.36Å; Q20-L22 VanDerWaalsContact C-N 3.34Å
21L88.3Confident80.9Confident73 Ų73111.6 Ų111.638%0.38257%0.574SS.*SBendtrans-71.5-34.7-178.8-172.257.5000110.9T19 S43 S44 S45 F47T19-L21 PolarHBondContact O-N 3.45Å; T19-L21 VanDerWaalsContact O-N 3.15Å; L21-S43 CarbonylContact O-C 3.58Å; L21-S43 WeakPolarHBondContact O-CA 3.44Å; L21-S43 PolarHBondContact O-OG 3.17Å; L21-S44 WeakPolarHBondContact CD1-OG 3.41Å; L21-S44 PolarHBondContact O-N 2.83Å; L21-S45 WeakPolarHBondContact CD1-OG 3.15Å; L21-S45 WeakPolarHBondContact CD2-OG 3.34Å; L21-S45 VanDerWaalsContact CG-OG 3.32Å; L21-S45 WeakPolarHBondContact CG-OG 3.32Å; L21-F47 HydrophobicContact CD2-CE1 4.28Å; L21-F47 HydrophobicContact CD2-CE2 4Å; L21-F47 HydrophobicContact CD2-CZ 3.41Å; L21-F47 VanDerWaalsContact CD2-CZ 3.41Å; L21-F47 HydrophobicContact CG-CE2 3.94Å; L21-F47 HydrophobicContact CG-CZ 3.81Å
22L94.2Very high82.4Confident39 Ų39108 Ų10820%0.20457%0.566CS.*EExtended strand (participates in β ladder)trans-113.8139.6172.9-58.980.5000110.9Q20 C41 N42 F47 L50Q20-L22 VanDerWaalsContact C-N 3.34Å; L22-C41 VanDerWaalsContact CD2-SG 3.56Å; L22-N42 CarbonylContact C-O 3.51Å; L22-N42 VanDerWaalsContact CA-O 3.22Å; L22-N42 WeakPolarHBondContact CA-O 3.25Å; L22-F47 HydrophobicContact CD1-CD2 4.5Å; L22-F47 HydrophobicContact CD1-CE1 4.29Å; L22-F47 HydrophobicContact CD1-CE2 3.37Å; L22-F47 HydrophobicContact CD1-CZ 3.25Å; L22-F47 HydrophobicContact CD2-CE2 4.22Å; L22-F47 HydrophobicContact CG-CE2 3.72Å; L22-F47 HydrophobicContact CG-CZ 4.12Å; L22-L50 HydrophobicContact CD2-CD2 3.58Å
23E96.2Very high83.7Confident123 Ų123109 Ų10958%0.57557%0.568SS**EExtended strand (participates in β ladder)trans-126.1130.9176.4-173.6-175.8155.100109.6C41 N42E23-C41 CarbonylContact O-C 3.56Å; E23-C41 WeakPolarHBondContact O-CA 3.49Å; E23-N42 PolarHBondContact N-O 2.72Å; E23-N42 PolarHBondContact O-N 3.45Å
24Q97.4Very high85.1Confident46 Ų46102.7 Ų102.722%0.21555%0.551CS.*EExtended strand (participates in β ladder)trans-103.5135.9176.8-77.9-177.7-131.400112.3Y40 C41 Y105 C107Q24-Y40 CarbonylContact C-O 3.59Å; Q24-Y40 WeakPolarHBondContact CA-O 3.42Å; Q24-C41 HydrophobicContact CG-CB 4.26Å; Q24-Y105 PolarHBondContact NE2-O 3.26Å; Q24-C107 HydrophobicContact CG-CB 4.21Å
25S97.6Very high86.8Confident46 Ų46100 Ų10032%0.32253%0.534SS..EExtended strand (participates in β ladder)trans-139.9142.4174.778.80000112.8Y40S25-Y40 PolarHBondContact N-O 2.82Å; S25-Y40 PolarHBondContact O-N 3.14Å
26P97.5Very high88.5Confident53 Ų53100.6 Ų100.634%0.34453%0.525SS..SBendcis-65.8153.6-14.932.1-35.9000111.1F28 L29P26-F28 VanDerWaalsContact C-N 3.35Å; P26-L29 HydrophobicContact CG-CB 4.01Å; P26-L29 HydrophobicContact CG-CD1 4.33Å; P26-L29 HydrophobicContact CG-CD2 4.45Å; P26-L29 HydrophobicContact CG-CG 4.48Å
27Q94.9Very high89.8Confident147 Ų14792.1 Ų92.169%0.68750%0.495SS*.SBendtrans-72.2-32.4176.7-67.6-178.8-2.500112.2
28F95.2Very high91.7Very high182 Ų18288.8 Ų88.880%0.79848%0.475SS*.SBendtrans-139.2139.7177.5-58.9-83.2000108.6P26P26-F28 VanDerWaalsContact C-N 3.35Å
29L95Very high93.5Very high99 Ų9986.9 Ų86.952%0.51846%0.461SS..  trans-143.6139.4178.6-174.868.5000109.3P26 I31 L37P26-L29 HydrophobicContact CG-CB 4.01Å; P26-L29 HydrophobicContact CG-CD1 4.33Å; P26-L29 HydrophobicContact CG-CD2 4.45Å; P26-L29 HydrophobicContact CG-CG 4.48Å; L29-I31 HydrophobicContact CD1-CG2 4.21Å; L29-I31 HydrophobicContact CD2-CG2 3.82Å; L29-I31 HydrophobicContact CG-CG2 3.85Å; L29-L37 HydrophobicContact CD2-CB 3.58Å; L29-L37 HydrophobicContact CD2-CD1 4.13Å; L29-L37 HydrophobicContact CD2-CD2 4.17Å; L29-L37 HydrophobicContact CD2-CG 4.16Å
30S96.3Very high95.1Very high115 Ų11586.4 Ų86.480%0.80445%0.446SS*.  trans-125.5124.2170-175.80000107.6
31I95.4Very high96.6Very high50 Ų5080.1 Ų80.126%0.25642%0.417SS..  trans-133.3163.7-179.256.7158.8000109.8L29 E35 L37 A97L29-I31 HydrophobicContact CD1-CG2 4.21Å; L29-I31 HydrophobicContact CD2-CG2 3.82Å; L29-I31 HydrophobicContact CG-CG2 3.85Å; I31-E35 HydrophobicContact CB-CB 4.31Å; I31-E35 WeakPolarHBondContact CB-OE2 3.21Å; I31-E35 HydrophobicContact CD1-CB 4.24Å; I31-L37 HydrophobicContact CD1-CB 4.28Å; I31-L37 HydrophobicContact CD1-CD2 3.34Å; I31-L37 HydrophobicContact CD1-CG 4.36Å; I31-L37 HydrophobicContact CG1-CD2 4.16Å; I31-A97 HydrophobicContact CD1-CB 3.29Å; I31-A97 HydrophobicContact CG1-CB 4.43Å
32Q97.5Very high97Very high139 Ų13980.2 Ų80.265%0.6542%0.418SS*.  trans-82155.2170.7-57.7-58-52.700111.4E35Q32-E35 HydrophobicContact CB-CG 4.12Å; Q32-E35 WeakPolarHBondContact CB-OE2 3.44Å; Q32-E35 PolarHBondContact N-OE2 3.22Å; Q32-E35 WeakPolarHBondContact O-CB 3.22Å; Q32-E35 PolarHBondContact O-N 2.83Å
33E97.6Very high97.1Very high140 Ų14079 Ų7965%0.65441%0.413SS*.THydrogen-bonded Turntrans-57.7138.9171.2-166.5175.9-179.100110.6E35 A97E33-E35 VanDerWaalsContact C-N 3.29Å; E33-E35 PolarHBondContact O-N 3.06Å; E33-A97 CarbonylContact C-O 3.53Å; E33-A97 WeakPolarHBondContact CA-O 3.3Å; E33-A97 WeakPolarHBondContact CG-O 3.43Å
34G98.2Very high97Very high47 Ų4777.2 Ų77.249%0.48541%0.414SS..THydrogen-bonded Turntrans85.6-11.9-177.500000115A97G34-A97 PolarHBondContact N-O 3.09Å
35E98.3Very high96.7Very high97 Ų9776.8 Ų76.845%0.45342%0.416SS..  trans-73.1160.4172.9-64.5-168.5106.800111.9I31 Q32 E33 A97I31-E35 HydrophobicContact CB-CB 4.31Å; I31-E35 WeakPolarHBondContact CB-OE2 3.21Å; I31-E35 HydrophobicContact CD1-CB 4.24Å; Q32-E35 HydrophobicContact CB-CG 4.12Å; Q32-E35 WeakPolarHBondContact CB-OE2 3.44Å; Q32-E35 PolarHBondContact N-OE2 3.22Å; Q32-E35 WeakPolarHBondContact O-CB 3.22Å; Q32-E35 PolarHBondContact O-N 2.83Å; E33-E35 VanDerWaalsContact C-N 3.29Å; E33-E35 PolarHBondContact O-N 3.06Å; E35-A97 VanDerWaalsContact O-CB 3.3Å; E35-A97 WeakPolarHBondContact O-CB 3.46Å; E35-A97 PolarHBondContact O-N 2.8Å
36N98.4Very high96.7Very high98 Ų9879.2 Ų79.252%0.52443%0.429SS..  trans-104.3144.5173.5-60.1-23.8000109.3I94 T95 A96N36-I94 VanDerWaalsContact CA-O 3.32Å; N36-I94 WeakPolarHBondContact CA-O 3.38Å; N36-T95 VanDerWaalsContact OD1-CA 3.25Å; N36-T95 WeakPolarHBondContact OD1-CA 3.35Å; N36-A96 PolarHBondContact OD1-N 3.3Å
37L97.7Very high96.6Very high27 Ų2777.9 Ų77.914%0.14142%0.417CS..EExtended strand (participates in β ladder)trans-136.6155.9175.274.996.5000111.6L29 I31 V39 H93 I94L29-L37 HydrophobicContact CD2-CB 3.58Å; L29-L37 HydrophobicContact CD2-CD1 4.13Å; L29-L37 HydrophobicContact CD2-CD2 4.17Å; L29-L37 HydrophobicContact CD2-CG 4.16Å; I31-L37 HydrophobicContact CD1-CB 4.28Å; I31-L37 HydrophobicContact CD1-CD2 3.34Å; I31-L37 HydrophobicContact CD1-CG 4.36Å; I31-L37 HydrophobicContact CG1-CD2 4.16Å; L37-V39 HydrophobicContact CD1-CG2 3.66Å; L37-H93 CarbonylContact O-C 3.45Å; L37-H93 WeakPolarHBondContact O-CA 3.39Å; L37-H93 PolarHBondContact O-ND1 2.65Å; L37-I94 HydrophobicContact CD1-CD1 4.19Å; L37-I94 HydrophobicContact CD1-CG1 4.19Å; L37-I94 HydrophobicContact CD2-CB 4.34Å; L37-I94 HydrophobicContact CD2-CD1 4.24Å; L37-I94 HydrophobicContact CG-CB 4.06Å; L37-I94 HydrophobicContact CG-CD1 4.38Å; L37-I94 HydrophobicContact CG-CG1 4.24Å; L37-I94 PolarHBondContact N-O 2.93Å; L37-I94 PolarHBondContact O-N 2.68Å
38T98.5Very high96.6Very high35 Ų3574.9 Ų74.922%0.21541%0.413CS..EExtended strand (participates in β ladder)trans-129.4129.1170.6-52.10000109.6Y40 L92 H93T38-Y40 HydrophobicContact CG2-CD1 4.26Å; T38-Y40 HydrophobicContact CG2-CD2 4.33Å; T38-Y40 HydrophobicContact CG2-CE1 3.71Å; T38-Y40 HydrophobicContact CG2-CE2 3.78Å; T38-Y40 VanDerWaalsContact CG2-CZ 3.45Å; T38-L92 CarbonylContact C-O 3.57Å; T38-L92 VanDerWaalsContact CA-O 3.31Å; T38-L92 WeakPolarHBondContact CA-O 3.35Å; T38-H93 PolarHBondContact OG1-ND1 2.69Å
39V98.4Very high96.7Very high16 Ų1667.4 Ų67.410%0.09738%0.383CS..EExtended strand (participates in β ladder)trans-104.2130.4168.4-175.10000107.8L37 W52 S91 L92L37-V39 HydrophobicContact CD1-CG2 3.66Å; V39-W52 HydrophobicContact CB-CH2 4.41Å; V39-W52 HydrophobicContact CG1-CH2 4.18Å; V39-W52 HydrophobicContact CG1-CZ3 4.26Å; V39-S91 CarbonylContact O-C 3.54Å; V39-S91 VanDerWaalsContact O-CA 3.24Å; V39-S91 WeakPolarHBondContact O-CA 3.19Å; V39-L92 HydrophobicContact CB-CB 4.5Å; V39-L92 PolarHBondContact N-O 2.84Å; V39-L92 PolarHBondContact O-N 2.8Å
40Y98.5Very high96.8Very high110 Ų11062.7 Ų62.743%0.43136%0.358SS..EExtended strand (participates in β ladder)trans-103.9146.2177.7-59.3-84.4000110Q24 S25 T38Q24-Y40 CarbonylContact C-O 3.59Å; Q24-Y40 WeakPolarHBondContact CA-O 3.42Å; S25-Y40 PolarHBondContact N-O 2.82Å; S25-Y40 PolarHBondContact O-N 3.14Å; T38-Y40 HydrophobicContact CG2-CD1 4.26Å; T38-Y40 HydrophobicContact CG2-CD2 4.33Å; T38-Y40 HydrophobicContact CG2-CE1 3.71Å; T38-Y40 HydrophobicContact CG2-CE2 3.78Å; T38-Y40 VanDerWaalsContact CG2-CZ 3.45Å
41C98Very high96.9Very high0 Ų059.9 Ų59.90%033%0.333CS..EExtended strand (participates in β ladder)trans-130.1104.2174.8175.40000107L22 E23 Q24 W52 D89 S90 C107L22-C41 VanDerWaalsContact CD2-SG 3.56Å; E23-C41 CarbonylContact O-C 3.56Å; E23-C41 WeakPolarHBondContact O-CA 3.49Å; Q24-C41 HydrophobicContact CG-CB 4.26Å; C41-W52 HydrophobicContact CB-CH2 3.81Å; C41-W52 HydrophobicContact CB-CZ2 3.71Å; C41-D89 CarbonylContact O-C 3.54Å; C41-D89 WeakPolarHBondContact O-CA 3.32Å; C41-S90 PolarHBondContact N-O 3.43Å; C41-S90 PolarHBondContact O-N 3.24Å; C41-C107 HydrophobicContact CB-CB 3.46Å; C41-C107 VanDerWaalsContact CB-CB 3.46Å; C41-C107 WeakPolarHBondContact CB-SG 3.33Å; C41-C107 WeakPolarHBondContact SG-CB 3.4Å; C41-C107 CovalentContact SG-SG 2.03Å; C41-C107 PolarHBondContact SG-SG 3.39Å
42N97.2Very high97.1Very high76 Ų7657.5 Ų57.541%0.40632%0.32SS..EExtended strand (participates in β ladder)trans-107.3141.9-176.1-65.6-79.6000109.8L22 E23L22-N42 CarbonylContact C-O 3.51Å; L22-N42 VanDerWaalsContact CA-O 3.22Å; L22-N42 WeakPolarHBondContact CA-O 3.25Å; E23-N42 PolarHBondContact N-O 2.72Å; E23-N42 PolarHBondContact O-N 3.45Å
43S95.2Very high97.1Very high13 Ų1353.4 Ų53.49%0.09130%0.299CS..EExtended strand (participates in β ladder)trans-122.2140.6-179.81720000111.7L21 S45 F47 K88L21-S43 CarbonylContact O-C 3.58Å; L21-S43 WeakPolarHBondContact O-CA 3.44Å; L21-S43 PolarHBondContact O-OG 3.17Å; S43-S45 VanDerWaalsContact C-N 3.26Å; S43-S45 VanDerWaalsContact CB-O 3.29Å; S43-S45 WeakPolarHBondContact CB-O 3.45Å; S43-S45 PolarHBondContact O-N 3.38Å; S43-S45 PolarHBondContact OG-N 2.85Å; S43-S45 PolarHBondContact OG-O 2.94Å; S43-S45 PolarHBondContact OG-OG 2.78Å; S43-F47 WeakPolarHBondContact OG-CD2 3.39Å; S43-F47 WeakPolarHBondContact OG-CE2 3.44Å; S43-K88 WeakPolarHBondContact CA-O 3.31Å; S43-K88 WeakPolarHBondContact CB-O 3.29Å; S43-K88 PolarHBondContact N-O 2.83Å; S43-K88 VanDerWaalsContact O-CE 3.3Å; S43-K88 WeakPolarHBondContact O-CE 3.32Å
44S93.6Very high97.1Very high85 Ų8549.3 Ų49.359%0.59428%0.278SS*.SBendtrans-72.6-20.4169.957.50000112.7L21 K88L21-S44 WeakPolarHBondContact CD1-OG 3.41Å; L21-S44 PolarHBondContact O-N 2.83Å; S44-K88 WeakPolarHBondContact O-CE 3.41Å; S44-K88 PolarHBondContact O-NZ 2.79Å
45S92.8Very high97.1Very high38 Ų3849.5 Ų49.527%0.26627%0.266SS..SBendtrans-114.6167.6175.767.90000113.8L21 S43L21-S45 WeakPolarHBondContact CD1-OG 3.15Å; L21-S45 WeakPolarHBondContact CD2-OG 3.34Å; L21-S45 VanDerWaalsContact CG-OG 3.32Å; L21-S45 WeakPolarHBondContact CG-OG 3.32Å; S43-S45 VanDerWaalsContact C-N 3.26Å; S43-S45 VanDerWaalsContact CB-O 3.29Å; S43-S45 WeakPolarHBondContact CB-O 3.45Å; S43-S45 PolarHBondContact O-N 3.38Å; S43-S45 PolarHBondContact OG-N 2.85Å; S43-S45 PolarHBondContact OG-O 2.94Å; S43-S45 PolarHBondContact OG-OG 2.78Å
46V95.6Very high96.9Very high97 Ų9747.9 Ų47.959%0.58826%0.258SS*.  trans-80.8133.8170.4178.50000109.2R87 K88V46-R87 WeakPolarHBondContact CA-O 3.3Å; V46-R87 HydrophobicContact CG1-CB 3.97Å; V46-K88 HydrophobicContact CG2-CD 4.23Å; V46-K88 HydrophobicContact CG2-CG 3.86Å
47F95.5Very high96.5Very high24 Ų2448.6 Ų48.611%0.10527%0.268CS..  trans-107.3146173.6-82.4-81.3000111.8L21 L22 S43 S49 L50 F83 R87 G109L21-F47 HydrophobicContact CD2-CE1 4.28Å; L21-F47 HydrophobicContact CD2-CE2 4Å; L21-F47 HydrophobicContact CD2-CZ 3.41Å; L21-F47 VanDerWaalsContact CD2-CZ 3.41Å; L21-F47 HydrophobicContact CG-CE2 3.94Å; L21-F47 HydrophobicContact CG-CZ 3.81Å; L22-F47 HydrophobicContact CD1-CD2 4.5Å; L22-F47 HydrophobicContact CD1-CE1 4.29Å; L22-F47 HydrophobicContact CD1-CE2 3.37Å; L22-F47 HydrophobicContact CD1-CZ 3.25Å; L22-F47 HydrophobicContact CD2-CE2 4.22Å; L22-F47 HydrophobicContact CG-CE2 3.72Å; L22-F47 HydrophobicContact CG-CZ 4.12Å; S43-F47 WeakPolarHBondContact OG-CD2 3.39Å; S43-F47 WeakPolarHBondContact OG-CE2 3.44Å; F47-S49 VanDerWaalsContact C-N 3.32Å; F47-L50 HydrophobicContact CB-CD2 3.93Å; F47-L50 HydrophobicContact CB-CG 4.16Å; F47-L50 HydrophobicContact CD1-CD2 4.34Å; F47-L50 HydrophobicContact CD2-CD2 3.88Å; F47-L50 HydrophobicContact CE2-CD2 4.48Å; F47-L50 HydrophobicContact CG-CD2 3.79Å; F47-F83 HydrophobicContact CB-CZ 4.37Å; F47-R87 PolarHBondContact N-O 2.92Å; F47-R87 WeakPolarHBondContact O-CB 3.21Å; F47-G109 VanDerWaalsContact CD1-C 3.49Å; F47-G109 VanDerWaalsContact CD1-CA 3.49Å; F47-G109 VanDerWaalsContact CD1-OXT 3.28Å; F47-G109 WeakPolarHBondContact CD1-OXT 3.48Å; F47-G109 WeakPolarHBondContact CE1-OXT 3.24Å
48S96.1Very high96.3Very high84 Ų8451.6 Ų51.659%0.58731%0.306SS*.SBendtrans-72.3-31.7172.652.60000111.6V68S48-V68 VanDerWaalsContact O-O 3.05Å
49S96.9Very high96.1Very high25 Ų2555.7 Ų55.718%0.17532%0.323CS..  trans-154154.1172.957.90000110.4F47 V67F47-S49 VanDerWaalsContact C-N 3.32Å; S49-V67 CarbonylContact C-O 3.53Å; S49-V67 WeakPolarHBondContact CA-O 3.33Å; S49-V67 WeakPolarHBondContact CB-O 3.19Å
50L97.6Very high96Very high0 Ų057 Ų570%034%0.34CS..EExtended strand (participates in β ladder)trans-119.4145.7165.9-70.5177.7000110.1L22 F47 T66 V67 F83 A108L22-L50 HydrophobicContact CD2-CD2 3.58Å; F47-L50 HydrophobicContact CB-CD2 3.93Å; F47-L50 HydrophobicContact CB-CG 4.16Å; F47-L50 HydrophobicContact CD1-CD2 4.34Å; F47-L50 HydrophobicContact CD2-CD2 3.88Å; F47-L50 HydrophobicContact CE2-CD2 4.48Å; F47-L50 HydrophobicContact CG-CD2 3.79Å; L50-T66 CarbonylContact O-C 3.59Å; L50-T66 WeakPolarHBondContact O-CA 3.22Å; L50-V67 HydrophobicContact CB-CG2 4Å; L50-V67 PolarHBondContact N-O 3.02Å; L50-V67 WeakPolarHBondContact O-CG2 3.35Å; L50-V67 PolarHBondContact O-N 2.86Å; L50-F83 HydrophobicContact CB-CE2 4.32Å; L50-F83 HydrophobicContact CD1-CD2 3.95Å; L50-F83 HydrophobicContact CD1-CE2 3.51Å; L50-F83 HydrophobicContact CD1-CZ 4.4Å; L50-F83 HydrophobicContact CG-CD2 4.37Å; L50-F83 HydrophobicContact CG-CE2 3.71Å; L50-F83 HydrophobicContact CG-CZ 4.13Å; L50-A108 CarbonylContact C-O 3.6Å; L50-A108 WeakPolarHBondContact CA-O 2.76Å; L50-A108 WeakPolarHBondContact CD2-O 3.29Å
51Q98.3Very high95.9Very high57 Ų5755.2 Ų55.227%0.26634%0.342SS..EExtended strand (participates in β ladder)trans-118.6135-178-67.9175.1-42.800109.4Y53 L63 V65 T66 C107 A108Q51-Y53 HydrophobicContact CB-CD2 4.3Å; Q51-Y53 HydrophobicContact CB-CE2 3.48Å; Q51-Y53 VanDerWaalsContact CB-CE2 3.48Å; Q51-Y53 PolarHBondContact OE1-OH 2.7Å; Q51-L63 HydrophobicContact CB-CD1 3.86Å; Q51-L63 HydrophobicContact CG-CD1 4.18Å; Q51-V65 WeakPolarHBondContact CA-O 3.37Å; Q51-T66 HydrophobicContact CG-CG2 3.9Å; Q51-C107 CarbonylContact O-C 3.44Å; Q51-C107 WeakPolarHBondContact O-CA 3.01Å; Q51-A108 PolarHBondContact N-O 3.47Å; Q51-A108 PolarHBondContact O-N 3.48Å
52W98.6Very high95.9Very high0 Ų059.2 Ų59.20%037%0.366CS..EExtended strand (participates in β ladder)trans-109.2132.2173.8-75.591.1000110.2V39 C41 L64 V65 F81 S90 L92 L106 C107V39-W52 HydrophobicContact CB-CH2 4.41Å; V39-W52 HydrophobicContact CG1-CH2 4.18Å; V39-W52 HydrophobicContact CG1-CZ3 4.26Å; C41-W52 HydrophobicContact CB-CH2 3.81Å; C41-W52 HydrophobicContact CB-CZ2 3.71Å; W52-L64 WeakPolarHBondContact O-CB 3.38Å; W52-L64 PolarHBondContact O-N 3.39Å; W52-V65 HydrophobicContact CB-CG2 4.1Å; W52-V65 PolarHBondContact N-O 2.83Å; W52-V65 PolarHBondContact O-N 2.81Å; W52-F81 HydrophobicContact CB-CD1 3.68Å; W52-F81 HydrophobicContact CB-CE1 3.5Å; W52-F81 AromaticContact CD1-CD1 3.52Å; W52-F81 HydrophobicContact CD2-CD1 4.01Å; W52-F81 HydrophobicContact CD2-CE1 4.26Å; W52-F81 AromaticContact CG-CD1 3.43Å; W52-F81 HydrophobicContact CG-CD1 3.43Å; W52-F81 VanDerWaalsContact CG-CD1 3.43Å; W52-F81 AromaticContact CG-CE1 3.72Å; W52-F81 HydrophobicContact CG-CE1 3.72Å; W52-S90 PolarHBondContact NE1-OG 2.9Å; W52-L92 HydrophobicContact CD2-CB 4.22Å; W52-L92 HydrophobicContact CE3-CB 4.03Å; W52-L92 HydrophobicContact CE3-CD2 4.31Å; W52-L92 HydrophobicContact CH2-CB 3.89Å; W52-L92 HydrophobicContact CZ2-CB 4.1Å; W52-L92 HydrophobicContact CZ3-CB 3.86Å; W52-L92 HydrophobicContact CZ3-CD2 4.4Å; W52-L106 CarbonylContact C-O 3.6Å; W52-L106 WeakPolarHBondContact CA-O 3.32Å; W52-C107 HydrophobicContact CD2-CB 4.23Å; W52-C107 HydrophobicContact CE3-CB 4.07Å; W52-C107 HydrophobicContact CH2-CB 4Å; W52-C107 HydrophobicContact CZ2-CB 4.13Å; W52-C107 HydrophobicContact CZ3-CB 3.95Å
53Y98.4Very high96Very high53 Ų5359.4 Ų59.421%0.20837%0.366CS..EExtended strand (participates in β ladder)trans-120.7153.9178.5-60.7-101.1000110.1Q51 P61 V62 L63 Y105 L106 A108Q51-Y53 HydrophobicContact CB-CD2 4.3Å; Q51-Y53 HydrophobicContact CB-CE2 3.48Å; Q51-Y53 VanDerWaalsContact CB-CE2 3.48Å; Q51-Y53 PolarHBondContact OE1-OH 2.7Å; Y53-P61 HydrophobicContact CD1-CB 4.07Å; Y53-P61 HydrophobicContact CG-CB 4.35Å; Y53-V62 CarbonylContact C-O 3.56Å; Y53-V62 WeakPolarHBondContact CA-O 3.18Å; Y53-L63 HydrophobicContact CD1-CB 4.01Å; Y53-L63 HydrophobicContact CD1-CD1 4.27Å; Y53-L63 HydrophobicContact CD2-CD1 4.5Å; Y53-L63 HydrophobicContact CE1-CB 3.76Å; Y53-L63 HydrophobicContact CE1-CD1 3.82Å; Y53-L63 HydrophobicContact CE1-CG 4.39Å; Y53-L63 HydrophobicContact CE2-CD1 4.07Å; Y53-Y105 WeakPolarHBondContact O-CA 3.47Å; Y53-L106 PolarHBondContact N-O 2.71Å; Y53-L106 PolarHBondContact O-N 2.94Å; Y53-A108 HydrophobicContact CE2-CB 4.18Å
54R97.8Very high96.1Very high53 Ų5360.9 Ų60.920%0.237%0.373CS..EExtended strand (participates in β ladder)trans-121.9141.5165.6175.9179.4172.8174.22.8109.3E56 V62 L64 G100 T102 L104 Y105R54-E56 IonicContact CZ-OE1 3.01Å; R54-E56 IonicContact NE-OE1 2.68Å; R54-E56 PolarHBondContact NE-OE1 2.89Å; R54-E56 IonicContact NH2-OE1 2.65Å; R54-E56 PolarHBondContact NH2-OE1 2.94Å; R54-E56 IonicContact NH2-OE2 3.66Å; R54-V62 PolarHBondContact N-O 2.86Å; R54-V62 PolarHBondContact O-N 2.96Å; R54-L64 HydrophobicContact CB-CD1 3.91Å; R54-L64 HydrophobicContact CB-CD2 4Å; R54-L64 HydrophobicContact CB-CG 4.05Å; R54-G100 PolarHBondContact NH1-O 2.69Å; R54-G100 PolarHBondContact NH2-O 3.34Å; R54-T102 PolarHBondContact NH2-O 3.38Å; R54-L104 CarbonylContact C-O 3.53Å; R54-L104 WeakPolarHBondContact CA-O 3.41Å; R54-Y105 HydrophobicContact CB-CD1 4.22Å; R54-Y105 HydrophobicContact CB-CE1 4.09Å; R54-Y105 HydrophobicContact CG-CE1 4.18Å
55Q97.4Very high96.4Very high51 Ų5157.8 Ų57.824%0.23835%0.351CS..EExtended strand (participates in β ladder)trans-129.5121.8176.5-177.3176.56.600109.6E59 L104Q55-E59 WeakPolarHBondContact CG-O 3.15Å; Q55-E59 PolarHBondContact NE2-O 2.83Å; Q55-L104 HydrophobicContact CB-CB 4.29Å; Q55-L104 PolarHBondContact N-O 3.48Å; Q55-L104 PolarHBondContact O-N 2.83Å
56E94Very high96.6Very high63 Ų6357.8 Ų57.829%0.29435%0.349SS..  trans-75.6153.4168.7-66.8-53.6112.800110.8R54 G58 E59R54-E56 IonicContact CZ-OE1 3.01Å; R54-E56 IonicContact NE-OE1 2.68Å; R54-E56 PolarHBondContact NE-OE1 2.89Å; R54-E56 IonicContact NH2-OE1 2.65Å; R54-E56 PolarHBondContact NH2-OE1 2.94Å; R54-E56 IonicContact NH2-OE2 3.66Å; E56-G58 PolarHBondContact O-N 3.15Å; E56-G58 VanDerWaalsContact O-N 3.17Å; E56-E59 HydrophobicContact CB-CB 4.18Å; E56-E59 HydrophobicContact CB-CG 4.1Å; E56-E59 PolarHBondContact O-N 2.75Å
57P90.8Very high96.8Very high113 Ų11353.1 Ų53.173%0.73432%0.321SS*.THydrogen-bonded Turntrans-54.6122.3174.9-24.934.6000112.1E59P57-E59 VanDerWaalsContact C-N 3.29Å; P57-E59 PolarHBondContact O-N 2.89Å
58G92.9Very high96.9Very high91 Ų9155.4 Ų55.494%0.93834%0.336SS*.THydrogen-bonded Turntrans83.1-4.417900000115.3E56E56-G58 PolarHBondContact O-N 3.15Å; E56-G58 VanDerWaalsContact O-N 3.17Å
59E94.3Very high97Very high120 Ų12055.1 Ų55.156%0.56133%0.332SS*.SBendtrans-100.7175.3174.5-61-166.5175.200111.9Q55 E56 P57Q55-E59 WeakPolarHBondContact CG-O 3.15Å; Q55-E59 PolarHBondContact NE2-O 2.83Å; E56-E59 HydrophobicContact CB-CB 4.18Å; E56-E59 HydrophobicContact CB-CG 4.1Å; E56-E59 PolarHBondContact O-N 2.75Å; P57-E59 VanDerWaalsContact C-N 3.29Å; P57-E59 PolarHBondContact O-N 2.89Å
60G95.6Very high97Very high44 Ų4454.9 Ų54.945%0.45433%0.333SS..  trans-88164.8171.800000112.7V62G60-V62 PolarHBondContact O-N 2.78Å
61P97.8Very high97.1Very high73 Ų7356.3 Ų56.347%0.47435%0.348SS..  trans-62.9130.4173.9-19.831.7000112.3Y53 L106Y53-P61 HydrophobicContact CD1-CB 4.07Å; Y53-P61 HydrophobicContact CG-CB 4.35Å; P61-L106 HydrophobicContact CB-CD1 4.47Å; P61-L106 HydrophobicContact CG-CD1 4.22Å
62V98.1Very high97.1Very high84 Ų8456 Ų5651%0.50935%0.346SS..EExtended strand (participates in β ladder)trans-109.8127.5175.2178.90000109.4Y53 R54 G60 L64Y53-V62 CarbonylContact C-O 3.56Å; Y53-V62 WeakPolarHBondContact CA-O 3.18Å; R54-V62 PolarHBondContact N-O 2.86Å; R54-V62 PolarHBondContact O-N 2.96Å; G60-V62 PolarHBondContact O-N 2.78Å; V62-L64 PolarHBondContact O-N 2.9Å
63L98.4Very high97.1Very high79 Ų7959.4 Ų59.441%0.41437%0.367SS..EExtended strand (participates in β ladder)trans-65.6126.9178-178.769000110.3Q51 Y53Q51-L63 HydrophobicContact CB-CD1 3.86Å; Q51-L63 HydrophobicContact CG-CD1 4.18Å; Y53-L63 HydrophobicContact CD1-CB 4.01Å; Y53-L63 HydrophobicContact CD1-CD1 4.27Å; Y53-L63 HydrophobicContact CD2-CD1 4.5Å; Y53-L63 HydrophobicContact CE1-CB 3.76Å; Y53-L63 HydrophobicContact CE1-CD1 3.82Å; Y53-L63 HydrophobicContact CE1-CG 4.39Å; Y53-L63 HydrophobicContact CE2-CD1 4.07Å
64L98.5Very high97.1Very high45 Ų4560.2 Ų60.224%0.23637%0.371CS..EExtended strand (participates in β ladder)trans-92-56.5172.2-60.1-177.6000110.9W52 R54 V62 L76 L79 F81 Y105W52-L64 WeakPolarHBondContact O-CB 3.38Å; W52-L64 PolarHBondContact O-N 3.39Å; R54-L64 HydrophobicContact CB-CD1 3.91Å; R54-L64 HydrophobicContact CB-CD2 4Å; R54-L64 HydrophobicContact CB-CG 4.05Å; V62-L64 PolarHBondContact O-N 2.9Å; L64-L76 HydrophobicContact CD2-CD2 4.35Å; L64-L79 HydrophobicContact CD1-CD2 4.17Å; L64-F81 HydrophobicContact CB-CE1 4.4Å; L64-F81 HydrophobicContact CB-CZ 3.91Å; L64-F81 HydrophobicContact CD1-CE1 4.01Å; L64-F81 HydrophobicContact CD1-CZ 3.62Å; L64-F81 HydrophobicContact CG-CZ 4.45Å; L64-Y105 HydrophobicContact CD1-CD1 4.12Å; L64-Y105 HydrophobicContact CD1-CE1 3.91Å
65V98.6Very high97.1Very high19 Ų1965.3 Ų65.312%0.11540%0.395CS..EExtended strand (participates in β ladder)trans-150.5155.1-178.1-61.70000111.6Q51 W52 K74 F81Q51-V65 WeakPolarHBondContact CA-O 3.37Å; W52-V65 HydrophobicContact CB-CG2 4.1Å; W52-V65 PolarHBondContact N-O 2.83Å; W52-V65 PolarHBondContact O-N 2.81Å; V65-K74 HydrophobicContact CB-CD 4.2Å; V65-K74 HydrophobicContact CG1-CB 4.27Å; V65-K74 HydrophobicContact CG1-CD 4.41Å; V65-F81 HydrophobicContact CB-CD2 4.38Å; V65-F81 HydrophobicContact CG1-CD2 3.88Å; V65-F81 HydrophobicContact CG1-CE2 3.92Å; V65-F81 HydrophobicContact CG2-CB 3.75Å; V65-F81 HydrophobicContact CG2-CD1 3.59Å; V65-F81 HydrophobicContact CG2-CD2 3.53Å; V65-F81 HydrophobicContact CG2-CE1 3.97Å; V65-F81 HydrophobicContact CG2-CE2 3.95Å; V65-F81 HydrophobicContact CG2-CG 3.33Å; V65-F81 HydrophobicContact CG2-CZ 4.15Å
66T98.6Very high97.2Very high38 Ų3866.5 Ų66.523%0.23340%0.403CS..EExtended strand (participates in β ladder)trans-113.7128162.9-53.40000108.2L50 Q51 V68 K74L50-T66 CarbonylContact O-C 3.59Å; L50-T66 WeakPolarHBondContact O-CA 3.22Å; Q51-T66 HydrophobicContact CG-CG2 3.9Å; T66-V68 HydrophobicContact CG2-CG2 4.01Å; T66-K74 WeakPolarHBondContact O-CD 2.98Å; T66-K74 WeakPolarHBondContact O-CE 2.93Å; T66-K74 PolarHBondContact O-NZ 2.85Å
67V98.5Very high97.3Very high0 Ų073.1 Ų73.10%043%0.431CS..EExtended strand (participates in β ladder)trans-108135.1170.9-67.30000109.3S49 L50 K74 F81 F83S49-V67 CarbonylContact C-O 3.53Å; S49-V67 WeakPolarHBondContact CA-O 3.33Å; S49-V67 WeakPolarHBondContact CB-O 3.19Å; L50-V67 HydrophobicContact CB-CG2 4Å; L50-V67 PolarHBondContact N-O 3.02Å; L50-V67 WeakPolarHBondContact O-CG2 3.35Å; L50-V67 PolarHBondContact O-N 2.86Å; V67-K74 HydrophobicContact CG1-CB 4.5Å; V67-K74 HydrophobicContact CG1-CD 4.19Å; V67-K74 HydrophobicContact CG1-CG 4.17Å; V67-F81 HydrophobicContact CG1-CB 4.46Å; V67-F83 HydrophobicContact CB-CB 3.83Å; V67-F83 HydrophobicContact CB-CD1 4.26Å; V67-F83 HydrophobicContact CB-CG 4.24Å; V67-F83 HydrophobicContact CG2-CB 3.63Å; V67-F83 HydrophobicContact CG2-CD1 4.06Å; V67-F83 HydrophobicContact CG2-CD2 4.27Å; V67-F83 HydrophobicContact CG2-CG 3.76Å
68V98.1Very high97.6Very high71 Ų7170.1 Ų70.143%0.4341%0.405SS..  trans-125.9-39.2-166.5-174.70000111.7S48 T66 E72S48-V68 VanDerWaalsContact O-O 3.05Å; T66-V68 HydrophobicContact CG2-CG2 4.01Å; V68-E72 PolarHBondContact N-OE2 2.82Å
69T97.7Very high97.9Very high79 Ų7966.5 Ų66.549%0.48536%0.364SS..SBendtrans-93.6138.3-177.7-52.70000110.3G71 E72 F83T69-G71 PolarHBondContact O-N 2.88Å; T69-E72 PolarHBondContact N-OE2 3.06Å; T69-E72 WeakPolarHBondContact O-CB 3.1Å; T69-E72 PolarHBondContact O-N 2.94Å; T69-F83 VanDerWaalsContact O-CD1 3.32Å; T69-F83 WeakPolarHBondContact O-CD1 3.32Å
70G98.2Very high98.1Very high20 Ų2062.3 Ų62.321%0.20635%0.346CS..THydrogen-bonded Turntrans-59.8132.517200000109.9E72 G84G70-E72 VanDerWaalsContact C-N 3.27Å; G70-E72 PolarHBondContact O-N 3.1Å; G70-G84 WeakPolarHBondContact CA-O 3.3Å
71G98.3Very high98.2Very high30 Ų3060.2 Ų60.231%0.30933%0.325SS..THydrogen-bonded Turntrans79.61.9-173.100000114.4T69 V73 F83 D85T69-G71 PolarHBondContact O-N 2.88Å; G71-V73 PolarHBondContact O-N 2.76Å; G71-F83 WeakPolarHBondContact CA-O 3.37Å; G71-F83 PolarHBondContact N-O 2.03Å; G71-D85 VanDerWaalsContact CA-OD1 3.29Å; G71-D85 WeakPolarHBondContact CA-OD1 3.38Å; G71-D85 PolarHBondContact N-OD1 2.77Å
72E98.6Very high98.3Very high49 Ų4961 Ų6123%0.22932%0.322CS..  trans-65.6134.9178.3-173.7171.8-168.400111.3V68 T69 G70 K74 Q82 F83V68-E72 PolarHBondContact N-OE2 2.82Å; T69-E72 PolarHBondContact N-OE2 3.06Å; T69-E72 WeakPolarHBondContact O-CB 3.1Å; T69-E72 PolarHBondContact O-N 2.94Å; G70-E72 VanDerWaalsContact C-N 3.27Å; G70-E72 PolarHBondContact O-N 3.1Å; E72-K74 HydrophobicContact CG-CG 4.4Å; E72-K74 WeakPolarHBondContact OE1-CE 3.49Å; E72-K74 IonicContact OE1-NZ 3.39Å; E72-K74 PolarHBondContact OE1-NZ 2.87Å; E72-Q82 CarbonylContact O-C 3.55Å; E72-Q82 WeakPolarHBondContact O-CA 3.41Å; E72-F83 PolarHBondContact O-N 2.68Å
73V98.8Very high98.3Very high73 Ų7357 Ų5744%0.44230%0.298SS..EExtended strand (participates in β ladder)trans-121.6122.8175.3179.70000109.1G71 T80 F81 Q82G71-V73 PolarHBondContact O-N 2.76Å; V73-T80 HydrophobicContact CG1-CG2 3.66Å; V73-F81 CarbonylContact C-O 3.42Å; V73-F81 WeakPolarHBondContact CA-O 3.41Å; V73-Q82 HydrophobicContact CG2-CB 4.35Å; V73-Q82 HydrophobicContact CG2-CG 4.05Å
74K98.7Very high98.3Very high69 Ų6953.5 Ų53.530%0.328%0.281SS..EExtended strand (participates in β ladder)trans-114.5141.6172.8-68.1-168.3-179.3-171.70110.4V65 T66 V67 E72 F81V65-K74 HydrophobicContact CB-CD 4.2Å; V65-K74 HydrophobicContact CG1-CB 4.27Å; V65-K74 HydrophobicContact CG1-CD 4.41Å; T66-K74 WeakPolarHBondContact O-CD 2.98Å; T66-K74 WeakPolarHBondContact O-CE 2.93Å; T66-K74 PolarHBondContact O-NZ 2.85Å; V67-K74 HydrophobicContact CG1-CB 4.5Å; V67-K74 HydrophobicContact CG1-CD 4.19Å; V67-K74 HydrophobicContact CG1-CG 4.17Å; E72-K74 HydrophobicContact CG-CG 4.4Å; E72-K74 WeakPolarHBondContact OE1-CE 3.49Å; E72-K74 IonicContact OE1-NZ 3.39Å; E72-K74 PolarHBondContact OE1-NZ 2.87Å; K74-F81 PolarHBondContact N-O 3.3Å; K74-F81 PolarHBondContact O-N 2.93Å
75K98.6Very high98.3Very high160 Ų16057.8 Ų57.870%0.69630%0.304SS*.EExtended strand (participates in β ladder)trans-120.4135178.2-65.3-173.6178.6-1780110.7L79 T80K75-L79 CarbonylContact C-O 3.52Å; K75-L79 WeakPolarHBondContact CA-O 3.38Å; K75-T80 HydrophobicContact CG-CG2 4.25Å
76L97.8Very high98.3Very high76 Ų7659.8 Ų59.840%0.39832%0.323SS..EExtended strand (participates in β ladder)trans-129.399.3169.6-17767.2000108.3L64 R78 L79 F81L64-L76 HydrophobicContact CD2-CD2 4.35Å; L76-R78 PolarHBondContact O-N 2.81Å; L76-R78 VanDerWaalsContact O-N 3.12Å; L76-L79 PolarHBondContact N-O 2.79Å; L76-L79 WeakPolarHBondContact O-CB 3.45Å; L76-L79 PolarHBondContact O-N 2.84Å; L76-F81 HydrophobicContact CB-CE2 4.13Å
77K96.3Very high98.2Very high203 Ų20362.5 Ų62.588%0.88333%0.329SS*.THydrogen-bonded Turntrans54.8-115.8-174.2-55.5176.5178.7176.90110.9L79K77-L79 VanDerWaalsContact C-N 3.34Å
78R97.7Very high98.1Very high50 Ų5066.4 Ų66.419%0.18935%0.346CS..THydrogen-bonded Turntrans-85.3-4.6179.4-64.4-179.9-66.997.56.4113.5L76 T95 A96 D101L76-R78 PolarHBondContact O-N 2.81Å; L76-R78 VanDerWaalsContact O-N 3.12Å; R78-T95 WeakPolarHBondContact CB-O 3.36Å; R78-T95 WeakPolarHBondContact CD-O 3.18Å; R78-T95 PolarHBondContact NH1-O 3.5Å; R78-T95 PolarHBondContact O-N 2.66Å; R78-T95 VanDerWaalsContact O-N 3.1Å; R78-T95 PolarHBondContact O-OG1 2.95Å; R78-A96 PolarHBondContact NH1-O 3.32Å; R78-D101 IonicContact CZ-OD1 3.84Å; R78-D101 IonicContact CZ-OD2 3.22Å; R78-D101 VanDerWaalsContact CZ-OD2 3.22Å; R78-D101 IonicContact NH1-OD1 3.92Å; R78-D101 IonicContact NH1-OD2 2.7Å; R78-D101 PolarHBondContact NH1-OD2 2.88Å; R78-D101 VanDerWaalsContact NH2-CG 3.26Å; R78-D101 IonicContact NH2-OD1 2.9Å; R78-D101 PolarHBondContact NH2-OD1 3.31Å; R78-D101 IonicContact NH2-OD2 2.83Å; R78-D101 PolarHBondContact NH2-OD2 3.28Å
79L98.5Very high98.1Very high15 Ų1566 Ų668%0.07934%0.341CS..EExtended strand (participates in β ladder)trans-95.3129.3-178.9-69.164.5000109.2L64 K75 L76 K77 F81 L92 H93 I94 Y105L64-L79 HydrophobicContact CD1-CD2 4.17Å; K75-L79 CarbonylContact C-O 3.52Å; K75-L79 WeakPolarHBondContact CA-O 3.38Å; L76-L79 PolarHBondContact N-O 2.79Å; L76-L79 WeakPolarHBondContact O-CB 3.45Å; L76-L79 PolarHBondContact O-N 2.84Å; K77-L79 VanDerWaalsContact C-N 3.34Å; L79-F81 HydrophobicContact CB-CE2 3.79Å; L79-F81 HydrophobicContact CB-CZ 4.01Å; L79-F81 HydrophobicContact CD2-CE2 4.43Å; L79-F81 HydrophobicContact CD2-CZ 3.92Å; L79-L92 HydrophobicContact CB-CD1 3.88Å; L79-L92 HydrophobicContact CD2-CD1 4.15Å; L79-L92 HydrophobicContact CG-CD1 4.02Å; L79-H93 CarbonylContact C-O 3.6Å; L79-H93 WeakPolarHBondContact CA-O 3.07Å; L79-I94 HydrophobicContact CD1-CG2 4.36Å; L79-I94 HydrophobicContact CG-CG1 4.25Å; L79-Y105 HydrophobicContact CD2-CE1 4.1Å
80T98.8Very high98.2Very high32 Ų3262.2 Ų62.220%0.19632%0.318CS..EExtended strand (participates in β ladder)trans-119.9121.6174-58.80000108.9V73 K75 L92 H93V73-T80 HydrophobicContact CG1-CG2 3.66Å; K75-T80 HydrophobicContact CG-CG2 4.25Å; T80-L92 CarbonylContact O-C 3.55Å; T80-L92 WeakPolarHBondContact O-CA 3.28Å; T80-H93 PolarHBondContact N-O 3.12Å; T80-H93 PolarHBondContact O-N 2.93Å
81F98.8Very high98.2Very high0 Ų062.1 Ų62.10%031%0.314CS..EExtended strand (participates in β ladder)trans-107.3129.9177.3-53.3-93.8000108.5W52 L64 V65 V67 V73 K74 L76 L79 S91 L92W52-F81 HydrophobicContact CB-CD1 3.68Å; W52-F81 HydrophobicContact CB-CE1 3.5Å; W52-F81 AromaticContact CD1-CD1 3.52Å; W52-F81 HydrophobicContact CD2-CD1 4.01Å; W52-F81 HydrophobicContact CD2-CE1 4.26Å; W52-F81 AromaticContact CG-CD1 3.43Å; W52-F81 HydrophobicContact CG-CD1 3.43Å; W52-F81 VanDerWaalsContact CG-CD1 3.43Å; W52-F81 AromaticContact CG-CE1 3.72Å; W52-F81 HydrophobicContact CG-CE1 3.72Å; L64-F81 HydrophobicContact CB-CE1 4.4Å; L64-F81 HydrophobicContact CB-CZ 3.91Å; L64-F81 HydrophobicContact CD1-CE1 4.01Å; L64-F81 HydrophobicContact CD1-CZ 3.62Å; L64-F81 HydrophobicContact CG-CZ 4.45Å; V65-F81 HydrophobicContact CB-CD2 4.38Å; V65-F81 HydrophobicContact CG1-CD2 3.88Å; V65-F81 HydrophobicContact CG1-CE2 3.92Å; V65-F81 HydrophobicContact CG2-CB 3.75Å; V65-F81 HydrophobicContact CG2-CD1 3.59Å; V65-F81 HydrophobicContact CG2-CD2 3.53Å; V65-F81 HydrophobicContact CG2-CE1 3.97Å; V65-F81 HydrophobicContact CG2-CE2 3.95Å; V65-F81 HydrophobicContact CG2-CG 3.33Å; V65-F81 HydrophobicContact CG2-CZ 4.15Å; V67-F81 HydrophobicContact CG1-CB 4.46Å; V73-F81 CarbonylContact C-O 3.42Å; V73-F81 WeakPolarHBondContact CA-O 3.41Å; K74-F81 PolarHBondContact N-O 3.3Å; K74-F81 PolarHBondContact O-N 2.93Å; L76-F81 HydrophobicContact CB-CE2 4.13Å; L79-F81 HydrophobicContact CB-CE2 3.79Å; L79-F81 HydrophobicContact CB-CZ 4.01Å; L79-F81 HydrophobicContact CD2-CE2 4.43Å; L79-F81 HydrophobicContact CD2-CZ 3.92Å; F81-S91 CarbonylContact C-O 3.58Å; F81-S91 VanDerWaalsContact CA-O 3.3Å; F81-S91 WeakPolarHBondContact CA-O 3.27Å; F81-L92 HydrophobicContact CD1-CB 4.14Å; F81-L92 HydrophobicContact CD1-CD1 3.89Å; F81-L92 HydrophobicContact CD1-CG 4.5Å; F81-L92 HydrophobicContact CE1-CB 4.27Å; F81-L92 HydrophobicContact CE1-CD1 3.53Å; F81-L92 HydrophobicContact CE1-CD2 4.22Å; F81-L92 HydrophobicContact CE1-CG 4.2Å; F81-L92 HydrophobicContact CE2-CD1 4.44Å; F81-L92 HydrophobicContact CZ-CD1 3.82Å
82Q98.7Very high98.2Very high88 Ų8860.7 Ų60.741%0.41130%0.3SS..EExtended strand (participates in β ladder)trans-126.3136.2-179.5179.6169-0.400109.9E72 V73 S90 S91E72-Q82 CarbonylContact O-C 3.55Å; E72-Q82 WeakPolarHBondContact O-CA 3.41Å; V73-Q82 HydrophobicContact CG2-CB 4.35Å; V73-Q82 HydrophobicContact CG2-CG 4.05Å; Q82-S90 CarbonylContact O-C 3.56Å; Q82-S90 WeakPolarHBondContact O-CA 3.29Å; Q82-S90 VanDerWaalsContact O-CB 3.29Å; Q82-S90 WeakPolarHBondContact O-CB 3.09Å; Q82-S90 PolarHBondContact O-OG 3.29Å; Q82-S91 PolarHBondContact N-O 2.97Å; Q82-S91 PolarHBondContact O-N 2.91Å
83F98.7Very high98.2Very high0 Ų061 Ų610%030%0.301CS..EExtended strand (participates in β ladder)trans-101.1126.1169.7-160.3-169000109F47 L50 V67 T69 G71 E72 R87 D89F47-F83 HydrophobicContact CB-CZ 4.37Å; L50-F83 HydrophobicContact CB-CE2 4.32Å; L50-F83 HydrophobicContact CD1-CD2 3.95Å; L50-F83 HydrophobicContact CD1-CE2 3.51Å; L50-F83 HydrophobicContact CD1-CZ 4.4Å; L50-F83 HydrophobicContact CG-CD2 4.37Å; L50-F83 HydrophobicContact CG-CE2 3.71Å; L50-F83 HydrophobicContact CG-CZ 4.13Å; V67-F83 HydrophobicContact CB-CB 3.83Å; V67-F83 HydrophobicContact CB-CD1 4.26Å; V67-F83 HydrophobicContact CB-CG 4.24Å; V67-F83 HydrophobicContact CG2-CB 3.63Å; V67-F83 HydrophobicContact CG2-CD1 4.06Å; V67-F83 HydrophobicContact CG2-CD2 4.27Å; V67-F83 HydrophobicContact CG2-CG 3.76Å; T69-F83 VanDerWaalsContact O-CD1 3.32Å; T69-F83 WeakPolarHBondContact O-CD1 3.32Å; G71-F83 WeakPolarHBondContact CA-O 3.37Å; G71-F83 PolarHBondContact N-O 2.03Å; E72-F83 PolarHBondContact O-N 2.68Å; F83-R87 HydrophobicContact CD1-CG 4.29Å; F83-R87 HydrophobicContact CE1-CB 3.92Å; F83-R87 HydrophobicContact CE1-CG 3.74Å; F83-R87 VanDerWaalsContact CE2-CA 3.45Å; F83-R87 HydrophobicContact CE2-CB 3.81Å; F83-R87 HydrophobicContact CE2-CG 4.38Å; F83-R87 HydrophobicContact CZ-CB 3.41Å; F83-R87 VanDerWaalsContact CZ-CB 3.41Å; F83-R87 HydrophobicContact CZ-CG 3.79Å; F83-D89 VanDerWaalsContact CD2-O 3.27Å; F83-D89 WeakPolarHBondContact CD2-O 3.09Å
84G98.4Very high98.2Very high6 Ų657.7 Ų57.76%0.06228%0.28CS..  trans-59.7150.2177.700000111.9G70 A86 R87 D89G70-G84 WeakPolarHBondContact CA-O 3.3Å; G84-A86 VanDerWaalsContact C-N 3.25Å; G84-A86 PolarHBondContact O-N 2.85Å; G84-R87 WeakPolarHBondContact O-CA 3.35Å; G84-R87 PolarHBondContact O-N 2.75Å; G84-D89 PolarHBondContact N-O 2.97Å
85D98.2Very high98.2Very high135 Ų13556.7 Ų56.772%0.72228%0.28SS*.THydrogen-bonded Turntrans-59.4-38.3-176.8-63.7-54.6000112.3G71 R87G71-D85 VanDerWaalsContact CA-OD1 3.29Å; G71-D85 WeakPolarHBondContact CA-OD1 3.38Å; G71-D85 PolarHBondContact N-OD1 2.77Å; D85-R87 PolarHBondContact O-N 2.92Å
86A97.6Very high98.2Very high62 Ų6251.2 Ų51.251%0.51227%0.265SS..THydrogen-bonded Turntrans-75.2-5176.300000113.4G84 K88G84-A86 VanDerWaalsContact C-N 3.25Å; G84-A86 PolarHBondContact O-N 2.85Å; A86-K88 HydrophobicContact CB-CG 4.32Å; A86-K88 PolarHBondContact O-N 3.41Å
87R97.5Very high98.2Very high95 Ų9547.9 Ų47.936%0.35825%0.248SC..SBendtrans55.631.7-176.8-55.6-178.9-168.7-168.7-1.6113.6V46 F47 F83 G84 D85V46-R87 WeakPolarHBondContact CA-O 3.3Å; V46-R87 HydrophobicContact CG1-CB 3.97Å; F47-R87 PolarHBondContact N-O 2.92Å; F47-R87 WeakPolarHBondContact O-CB 3.21Å; F83-R87 HydrophobicContact CD1-CG 4.29Å; F83-R87 HydrophobicContact CE1-CB 3.92Å; F83-R87 HydrophobicContact CE1-CG 3.74Å; F83-R87 VanDerWaalsContact CE2-CA 3.45Å; F83-R87 HydrophobicContact CE2-CB 3.81Å; F83-R87 HydrophobicContact CE2-CG 4.38Å; F83-R87 HydrophobicContact CZ-CB 3.41Å; F83-R87 VanDerWaalsContact CZ-CB 3.41Å; F83-R87 HydrophobicContact CZ-CG 3.79Å; G84-R87 WeakPolarHBondContact O-CA 3.35Å; G84-R87 PolarHBondContact O-N 2.75Å; D85-R87 PolarHBondContact O-N 2.92Å
88K96.8Very high98.2Very high82 Ų8243 Ų4336%0.35723%0.228SC..SBendtrans-110.7-2.2177.3-64.5-165.170.9178.40112.6S43 S44 V46 A86S43-K88 WeakPolarHBondContact CA-O 3.31Å; S43-K88 WeakPolarHBondContact CB-O 3.29Å; S43-K88 PolarHBondContact N-O 2.83Å; S43-K88 VanDerWaalsContact O-CE 3.3Å; S43-K88 WeakPolarHBondContact O-CE 3.32Å; S44-K88 WeakPolarHBondContact O-CE 3.41Å; S44-K88 PolarHBondContact O-NZ 2.79Å; V46-K88 HydrophobicContact CG2-CD 4.23Å; V46-K88 HydrophobicContact CG2-CG 3.86Å; A86-K88 HydrophobicContact CB-CG 4.32Å; A86-K88 PolarHBondContact O-N 3.41Å
89D97.8Very high98.1Very high62 Ų6245.5 Ų45.533%0.33225%0.25SC..EExtended strand (participates in β ladder)trans-152.6152.8-17562-74.3000109.7C41 F83 G84C41-D89 CarbonylContact O-C 3.54Å; C41-D89 WeakPolarHBondContact O-CA 3.32Å; F83-D89 VanDerWaalsContact CD2-O 3.27Å; F83-D89 WeakPolarHBondContact CD2-O 3.09Å; G84-D89 PolarHBondContact N-O 2.97Å
90S98.6Very high97.9Very high0 Ų047.1 Ų47.10%027%0.27CS..EExtended strand (participates in β ladder)trans-143.6154170.8-175.30000109.7C41 W52 Q82C41-S90 PolarHBondContact N-O 3.43Å; C41-S90 PolarHBondContact O-N 3.24Å; W52-S90 PolarHBondContact NE1-OG 2.9Å; Q82-S90 CarbonylContact O-C 3.56Å; Q82-S90 WeakPolarHBondContact O-CA 3.29Å; Q82-S90 VanDerWaalsContact O-CB 3.29Å; Q82-S90 WeakPolarHBondContact O-CB 3.09Å; Q82-S90 PolarHBondContact O-OG 3.29Å
91S98.7Very high97.7Very high18 Ų1846.5 Ų46.513%0.12627%0.265CS..EExtended strand (participates in β ladder)trans-131.6141.5174.864.40000111.7V39 F81 Q82V39-S91 CarbonylContact O-C 3.54Å; V39-S91 VanDerWaalsContact O-CA 3.24Å; V39-S91 WeakPolarHBondContact O-CA 3.19Å; F81-S91 CarbonylContact C-O 3.58Å; F81-S91 VanDerWaalsContact CA-O 3.3Å; F81-S91 WeakPolarHBondContact CA-O 3.27Å; Q82-S91 PolarHBondContact N-O 2.97Å; Q82-S91 PolarHBondContact O-N 2.91Å
92L98.8Very high97.5Very high0 Ų051.2 Ų51.20%029%0.294CS..EExtended strand (participates in β ladder)trans-103.4116.8163.4162.759.6000108.5T38 V39 W52 L79 T80 F81 I94 Y105T38-L92 CarbonylContact C-O 3.57Å; T38-L92 VanDerWaalsContact CA-O 3.31Å; T38-L92 WeakPolarHBondContact CA-O 3.35Å; V39-L92 HydrophobicContact CB-CB 4.5Å; V39-L92 PolarHBondContact N-O 2.84Å; V39-L92 PolarHBondContact O-N 2.8Å; W52-L92 HydrophobicContact CD2-CB 4.22Å; W52-L92 HydrophobicContact CE3-CB 4.03Å; W52-L92 HydrophobicContact CE3-CD2 4.31Å; W52-L92 HydrophobicContact CH2-CB 3.89Å; W52-L92 HydrophobicContact CZ2-CB 4.1Å; W52-L92 HydrophobicContact CZ3-CB 3.86Å; W52-L92 HydrophobicContact CZ3-CD2 4.4Å; L79-L92 HydrophobicContact CB-CD1 3.88Å; L79-L92 HydrophobicContact CD2-CD1 4.15Å; L79-L92 HydrophobicContact CG-CD1 4.02Å; T80-L92 CarbonylContact O-C 3.55Å; T80-L92 WeakPolarHBondContact O-CA 3.28Å; F81-L92 HydrophobicContact CD1-CB 4.14Å; F81-L92 HydrophobicContact CD1-CD1 3.89Å; F81-L92 HydrophobicContact CD1-CG 4.5Å; F81-L92 HydrophobicContact CE1-CB 4.27Å; F81-L92 HydrophobicContact CE1-CD1 3.53Å; F81-L92 HydrophobicContact CE1-CD2 4.22Å; F81-L92 HydrophobicContact CE1-CG 4.2Å; F81-L92 HydrophobicContact CE2-CD1 4.44Å; F81-L92 HydrophobicContact CZ-CD1 3.82Å; L92-I94 HydrophobicContact CD1-CG1 3.97Å; L92-I94 HydrophobicContact CD2-CD1 4.31Å; L92-I94 HydrophobicContact CD2-CG1 4.43Å; L92-I94 HydrophobicContact CG-CD1 4.48Å; L92-I94 HydrophobicContact CG-CG1 4.07Å; L92-Y105 HydrophobicContact CD2-CD1 3.23Å; L92-Y105 HydrophobicContact CD2-CE1 3.66Å; L92-Y105 HydrophobicContact CD2-CG 3.7Å
93H98.7Very high97.4Very high56 Ų5648.6 Ų48.626%0.25929%0.291SS..EExtended strand (participates in β ladder)trans-105.1128.3171.1-174.165.6000110.4L37 T38 L79 T80 T95L37-H93 CarbonylContact O-C 3.45Å; L37-H93 WeakPolarHBondContact O-CA 3.39Å; L37-H93 PolarHBondContact O-ND1 2.65Å; T38-H93 PolarHBondContact OG1-ND1 2.69Å; L79-H93 CarbonylContact C-O 3.6Å; L79-H93 WeakPolarHBondContact CA-O 3.07Å; T80-H93 PolarHBondContact N-O 3.12Å; T80-H93 PolarHBondContact O-N 2.93Å; H93-T95 WeakPolarHBondContact NE2-CG2 3.21Å
94I98.5Very high97.3Very high2 Ų252.7 Ų52.71%0.0131%0.312CS..EExtended strand (participates in β ladder)trans-114123.5175.9-47.1-174.4000107.9N36 L37 L79 L92 Y105N36-I94 VanDerWaalsContact CA-O 3.32Å; N36-I94 WeakPolarHBondContact CA-O 3.38Å; L37-I94 HydrophobicContact CD1-CD1 4.19Å; L37-I94 HydrophobicContact CD1-CG1 4.19Å; L37-I94 HydrophobicContact CD2-CB 4.34Å; L37-I94 HydrophobicContact CD2-CD1 4.24Å; L37-I94 HydrophobicContact CG-CB 4.06Å; L37-I94 HydrophobicContact CG-CD1 4.38Å; L37-I94 HydrophobicContact CG-CG1 4.24Å; L37-I94 PolarHBondContact N-O 2.93Å; L37-I94 PolarHBondContact O-N 2.68Å; L79-I94 HydrophobicContact CD1-CG2 4.36Å; L79-I94 HydrophobicContact CG-CG1 4.25Å; L92-I94 HydrophobicContact CD1-CG1 3.97Å; L92-I94 HydrophobicContact CD2-CD1 4.31Å; L92-I94 HydrophobicContact CD2-CG1 4.43Å; L92-I94 HydrophobicContact CG-CD1 4.48Å; L92-I94 HydrophobicContact CG-CG1 4.07Å; I94-Y105 HydrophobicContact CD1-CE1 4.5Å; I94-Y105 HydrophobicContact CD1-CE2 4.2Å
95T98.4Very high97.2Very high49 Ų4953.4 Ų53.430%0.30131%0.313SS..SBendtrans-98.2145.9174.957.30000111.9N36 R78 H93 A97N36-T95 VanDerWaalsContact OD1-CA 3.25Å; N36-T95 WeakPolarHBondContact OD1-CA 3.35Å; R78-T95 WeakPolarHBondContact CB-O 3.36Å; R78-T95 WeakPolarHBondContact CD-O 3.18Å; R78-T95 PolarHBondContact NH1-O 3.5Å; R78-T95 PolarHBondContact O-N 2.66Å; R78-T95 VanDerWaalsContact O-N 3.1Å; R78-T95 PolarHBondContact O-OG1 2.95Å; H93-T95 WeakPolarHBondContact NE2-CG2 3.21Å; T95-A97 PolarHBondContact O-N 2.63Å
96A98Very high97.2Very high44 Ų4449.6 Ų49.636%0.36429%0.293SS..SBendtrans456217800000111.6N36 R78N36-A96 PolarHBondContact OD1-N 3.3Å; R78-A96 PolarHBondContact NH1-O 3.32Å
97A97.9Very high97.2Very high7 Ų747.3 Ų47.36%0.05827%0.273CS..  trans-50.7139.8-173.200000111.8I31 E33 G34 E35 T95I31-A97 HydrophobicContact CD1-CB 3.29Å; I31-A97 HydrophobicContact CG1-CB 4.43Å; E33-A97 CarbonylContact C-O 3.53Å; E33-A97 WeakPolarHBondContact CA-O 3.3Å; E33-A97 WeakPolarHBondContact CG-O 3.43Å; G34-A97 PolarHBondContact N-O 3.09Å; E35-A97 VanDerWaalsContact O-CB 3.3Å; E35-A97 WeakPolarHBondContact O-CB 3.46Å; E35-A97 PolarHBondContact O-N 2.8Å; T95-A97 PolarHBondContact O-N 2.63Å
98Q97.4Very high97.1Very high99 Ų9944.6 Ų44.646%0.46327%0.271SS..  trans-117.8157.3179.2-67.3174.6-9.800109.4G100 D101Q98-G100 PolarHBondContact O-N 2.81Å; Q98-G100 VanDerWaalsContact O-N 3.09Å; Q98-D101 PolarHBondContact N-OD2 2.79Å; Q98-D101 WeakPolarHBondContact O-CB 3.49Å; Q98-D101 PolarHBondContact O-N 3.23Å
99T94.9Very high96.8Very high103 Ų10343.7 Ų43.763%0.63229%0.285SS*.G310 helixtrans-51.9-36.7174.6-52.40000112.2D101 T102T99-D101 PolarHBondContact O-N 2.87Å; T99-T102 VanDerWaalsContact O-CB 3.32Å; T99-T102 WeakPolarHBondContact O-CB 3.44Å; T99-T102 PolarHBondContact O-N 2.88Å; T99-T102 VanDerWaalsContact O-N 3.14Å; T99-T102 PolarHBondContact O-OG1 2.96Å
100G94.3Very high96.8Very high49 Ų4942.8 Ų42.851%0.50528%0.283SS..G310 helixtrans-733176.100000115.7R54 Q98R54-G100 PolarHBondContact NH1-O 2.69Å; R54-G100 PolarHBondContact NH2-O 3.34Å; Q98-G100 PolarHBondContact O-N 2.81Å; Q98-G100 VanDerWaalsContact O-N 3.09Å
101D95.5Very high96.7Very high19 Ų1945.1 Ų45.110%0.10230%0.298CS..G310 helixtrans-94.7-4.8168.3-57.9-36.9000112R78 Q98 T99 G103 Y105R78-D101 IonicContact CZ-OD1 3.84Å; R78-D101 IonicContact CZ-OD2 3.22Å; R78-D101 VanDerWaalsContact CZ-OD2 3.22Å; R78-D101 IonicContact NH1-OD1 3.92Å; R78-D101 IonicContact NH1-OD2 2.7Å; R78-D101 PolarHBondContact NH1-OD2 2.88Å; R78-D101 VanDerWaalsContact NH2-CG 3.26Å; R78-D101 IonicContact NH2-OD1 2.9Å; R78-D101 PolarHBondContact NH2-OD1 3.31Å; R78-D101 IonicContact NH2-OD2 2.83Å; R78-D101 PolarHBondContact NH2-OD2 3.28Å; Q98-D101 PolarHBondContact N-OD2 2.79Å; Q98-D101 WeakPolarHBondContact O-CB 3.49Å; Q98-D101 PolarHBondContact O-N 3.23Å; T99-D101 PolarHBondContact O-N 2.87Å; D101-G103 PolarHBondContact O-N 2.88Å; D101-Y105 WeakPolarHBondContact O-CE2 3.19Å; D101-Y105 PolarHBondContact O-OH 2.92Å
102T94.8Very high96.6Very high99 Ų9946.6 Ų46.661%0.60731%0.307SS*.  trans-62.2124174.9-54.40000109.4R54 T99R54-T102 PolarHBondContact NH2-O 3.38Å; T99-T102 VanDerWaalsContact O-CB 3.32Å; T99-T102 WeakPolarHBondContact O-CB 3.44Å; T99-T102 PolarHBondContact O-N 2.88Å; T99-T102 VanDerWaalsContact O-N 3.14Å; T99-T102 PolarHBondContact O-OG1 2.96Å
103G95.1Very high96.4Very high33 Ų3349.3 Ų49.334%0.3433%0.325SS..SBendtrans168.1176.4179.800000111.7D101D101-G103 PolarHBondContact O-N 2.88Å
104L96.9Very high96.3Very high86 Ų8648.9 Ų48.945%0.4533%0.329SS..EExtended strand (participates in β ladder)trans-90127174.317662.2000109.4R54 Q55 L106R54-L104 CarbonylContact C-O 3.53Å; R54-L104 WeakPolarHBondContact CA-O 3.41Å; Q55-L104 HydrophobicContact CB-CB 4.29Å; Q55-L104 PolarHBondContact N-O 3.48Å; Q55-L104 PolarHBondContact O-N 2.83Å; L104-L106 HydrophobicContact CD1-CD2 4.04Å; L104-L106 HydrophobicContact CD2-CD1 4.19Å; L104-L106 HydrophobicContact CD2-CD2 4.03Å; L104-L106 HydrophobicContact CD2-CG 4.18Å; L104-L106 HydrophobicContact CG-CD1 4.46Å; L104-L106 HydrophobicContact CG-CD2 3.96Å; L104-L106 HydrophobicContact CG-CG 3.98Å
105Y97.7Very high96.1Very high21 Ų2152 Ų528%0.08235%0.351CS..EExtended strand (participates in β ladder)trans-108.8125174-69.7-93.6000110Q24 Y53 R54 L64 L79 L92 I94 D101Q24-Y105 PolarHBondContact NE2-O 3.26Å; Y53-Y105 WeakPolarHBondContact O-CA 3.47Å; R54-Y105 HydrophobicContact CB-CD1 4.22Å; R54-Y105 HydrophobicContact CB-CE1 4.09Å; R54-Y105 HydrophobicContact CG-CE1 4.18Å; L64-Y105 HydrophobicContact CD1-CD1 4.12Å; L64-Y105 HydrophobicContact CD1-CE1 3.91Å; L79-Y105 HydrophobicContact CD2-CE1 4.1Å; L92-Y105 HydrophobicContact CD2-CD1 3.23Å; L92-Y105 HydrophobicContact CD2-CE1 3.66Å; L92-Y105 HydrophobicContact CD2-CG 3.7Å; I94-Y105 HydrophobicContact CD1-CE1 4.5Å; I94-Y105 HydrophobicContact CD1-CE2 4.2Å; D101-Y105 WeakPolarHBondContact O-CE2 3.19Å; D101-Y105 PolarHBondContact O-OH 2.92Å
106L97.3Very high96Very high55 Ų5552.2 Ų52.229%0.28835%0.354SS..EExtended strand (participates in β ladder)trans-119.5138.1-176.4-60.5169.2000110.3W52 Y53 P61 L104W52-L106 CarbonylContact C-O 3.6Å; W52-L106 WeakPolarHBondContact CA-O 3.32Å; Y53-L106 PolarHBondContact N-O 2.71Å; Y53-L106 PolarHBondContact O-N 2.94Å; P61-L106 HydrophobicContact CB-CD1 4.47Å; P61-L106 HydrophobicContact CG-CD1 4.22Å; L104-L106 HydrophobicContact CD1-CD2 4.04Å; L104-L106 HydrophobicContact CD2-CD1 4.19Å; L104-L106 HydrophobicContact CD2-CD2 4.03Å; L104-L106 HydrophobicContact CD2-CG 4.18Å; L104-L106 HydrophobicContact CG-CD1 4.46Å; L104-L106 HydrophobicContact CG-CD2 3.96Å; L104-L106 HydrophobicContact CG-CG 3.98Å
107C97.6Very high95.8Very high14 Ų1452.8 Ų52.810%0.09535%0.353CS..EExtended strand (participates in β ladder)trans-112.4132.5173.3175.50000109.1Q24 C41 Q51 W52Q24-C107 HydrophobicContact CG-CB 4.21Å; C41-C107 HydrophobicContact CB-CB 3.46Å; C41-C107 VanDerWaalsContact CB-CB 3.46Å; C41-C107 WeakPolarHBondContact CB-SG 3.33Å; C41-C107 WeakPolarHBondContact SG-CB 3.4Å; C41-C107 CovalentContact SG-SG 2.03Å; C41-C107 PolarHBondContact SG-SG 3.39Å; Q51-C107 CarbonylContact O-C 3.44Å; Q51-C107 WeakPolarHBondContact O-CA 3.01Å; W52-C107 HydrophobicContact CD2-CB 4.23Å; W52-C107 HydrophobicContact CE3-CB 4.07Å; W52-C107 HydrophobicContact CH2-CB 4Å; W52-C107 HydrophobicContact CZ2-CB 4.13Å; W52-C107 HydrophobicContact CZ3-CB 3.95Å
108A96.1Very high95.6Very high39 Ų3956.7 Ų56.732%0.32238%0.378SS..EExtended strand (participates in β ladder)trans-138.6155.5178.400000110.5L50 Q51 Y53L50-A108 CarbonylContact C-O 3.6Å; L50-A108 WeakPolarHBondContact CA-O 2.76Å; L50-A108 WeakPolarHBondContact CD2-O 3.29Å; Q51-A108 PolarHBondContact N-O 3.47Å; Q51-A108 PolarHBondContact O-N 3.48Å; Y53-A108 HydrophobicContact CE2-CB 4.18Å
109G90.1Very high95.5Very high63 Ų6352.8 Ų52.865%0.64937%0.37SS*.  trans-134.80179.700000113.1F47F47-G109 VanDerWaalsContact CD1-C 3.49Å; F47-G109 VanDerWaalsContact CD1-CA 3.49Å; F47-G109 VanDerWaalsContact CD1-OXT 3.28Å; F47-G109 WeakPolarHBondContact CD1-OXT 3.48Å; F47-G109 WeakPolarHBondContact CE1-OXT 3.24Å

Retrieved 109 of 109 residues in 56.5 ms (Link to these results)